# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rnm1
_database_code_depnum_ccdc_archive 'CCDC 2299540'
loop_
_audit_author_name
_audit_author_address
'Neal Mankad'
;University of Illinois at Chicago
United States of America
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.50 H88 Cu4 N12 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1421.80
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_IT_number           218
_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'P -4 3 n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   21.58566(5)
_cell_length_b                   21.58566(5)
_cell_length_c                   21.58566(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     10057.64(4)
_cell_formula_units_Z            6.00
_cell_measurement_temperature    100.2(9)
_cell_measurement_reflns_used    30362
_cell_measurement_theta_min      2.8770
_cell_measurement_theta_max      77.7450
_cell_oxdiff_length_a            21.57451(18)
_cell_oxdiff_length_b            21.5894(3)
_cell_oxdiff_length_c            21.5930(2)
_cell_oxdiff_angle_alpha         89.9820(10)
_cell_oxdiff_angle_beta          89.9969(8)
_cell_oxdiff_angle_gamma         89.9589(9)
_cell_oxdiff_volume              10057.64(19)
_cell_oxdiff_measurement_reflns_used 30363

_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.128
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             4512.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 13 0.0800
-3 -12 -6 0.0693
2 -13 -4 0.0686
12 -6 4 0.0751
3 6 12 0.0770
-8 8 8 0.0997
7 -8 -9 0.0528
-3 -6 -12 0.0542
-13 6 0 0.0881
-2 -12 7 0.0648
12 -2 -6 0.0509
-5 3 -13 0.0584
11 8 4 0.0436
-2 14 0 0.0480
-3 -1 14 0.0713
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.7863 -4.9784 12.5414 0.2307 0.9622 0.1447
-3.1667 -12.2034 -6.1276 -0.9625 0.2307 -0.1429
1.7240 -13.2581 -4.2011 -0.9441 0.2264 0.2395
12.2779 -5.6176 3.7116 -0.1731 0.0417 0.9840
3.0624 5.6929 12.4386 0.8458 0.3507 0.4019
-7.7089 8.4068 8.1349 0.8257 0.3423 -0.4484
6.8398 -8.4136 -8.8737 -0.8566 -0.3551 0.3742
-3.2105 -5.6192 -12.4347 -0.8414 -0.3489 -0.4127
-12.5899 6.1276 0.0969 0.3605 0.1494 -0.9207
-2.3887 -11.6799 7.3661 -0.3730 0.8999 0.2259
12.4401 -2.1063 -6.0795 -0.3748 -0.6121 0.6963
-5.0870 2.5787 -12.8004 -0.3803 -0.6211 -0.6853
10.6009 8.1135 4.2645 0.6474 -0.3964 0.6509
-2.2152 13.8278 -0.4722 0.7836 -0.4798 -0.3946
-2.5993 -0.9600 13.7390 0.5136 0.8387 0.1812
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.828
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      100.2(9)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42347
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.8951
_diffrn_reflns_theta_max         77.9812
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_reflns_theta_full        78.8872
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000477000
_diffrn_orient_matrix_UB_12      0.0580780000
_diffrn_orient_matrix_UB_13      0.0414325000
_diffrn_orient_matrix_UB_21      -0.0297955000
_diffrn_orient_matrix_UB_22      -0.0376713000
_diffrn_orient_matrix_UB_23      0.0527738000
_diffrn_orient_matrix_UB_31      0.0648933000
_diffrn_orient_matrix_UB_32      -0.0173100000
_diffrn_orient_matrix_UB_33      0.0242571000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -41.00   0.50    0.91    --  -48.30 -73.00 107.00  120
  2  ω    100.00 126.00   0.50    3.64    --  107.75  40.00   2.00   52
  3  ω     72.00 100.00   0.50    3.64    --  107.75 -97.00 177.00   56
  4  ω     -7.00  19.00   0.50    0.91    --   48.30 -19.00  30.00   52
  5  ω     40.00  65.00   0.50    3.64    --  107.75 -61.00-180.00   50
  6  ω    149.00 178.00   0.50    3.64    --  107.75  30.00 -60.00   58
  7  ω     98.00 177.00   0.50    3.64    --  107.75  30.00-120.00  158
  8  ω     37.00  63.00   0.50    3.64    --  107.75 -61.00 -60.00   52
  9  ω    102.00 128.00   0.50    3.64    --  107.75  30.00 -60.00   52
 10  ω     37.00  68.00   0.50    3.64    --  107.75 -61.00-120.00   62
 11  ω    112.00 147.00   0.50    3.64    --  107.75  45.00  90.00   70
 12  ω     98.00 135.00   0.50    3.64    --  107.75  15.00  30.00   74
 13  ω    143.00 168.00   0.50    3.64    --  107.75  15.00  30.00   50
 14  ω     36.00  71.00   0.50    3.64    --  107.75 -61.00  30.00   70
 15  ω     61.00  95.00   0.50    3.64    --  107.75 -77.00-120.00   68
 16  ω     63.00  89.00   0.50    3.64    --  107.75-104.00 -26.06   52
 17  ω    153.00 178.00   0.50    3.64    --  107.75  40.00   2.00   50
;
_diffrn_measurement_method       'ω scans'
_refine_special_details          
;
;

_reflns_number_total             3592
_reflns_number_gt                3522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_theta     78.89
_reflns_odcompleteness_iscentric 1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1818
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.204
_refine_ls_number_reflns         3592
_refine_ls_number_parameters     220
_refine_ls_number_restraints     8
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+10.3909P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -3.158
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1577 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1A 0.26453(16) 1.01198(11) 0.58773(6) 0.0106(7) Uani d U P . 0.508(7) . 1
Cu Cu1B 0.23581(16) 0.99364(11) 0.58809(6) 0.0098(7) Uani d U P . 0.492(7) . 2
S S1 0.31275(14) 1.0 0.5 0.0482(7) Uani d TU P S 1.0 . .
N N1 0.28942(19) 0.94006(19) 0.63909(18) 0.0162(8) Uani d . . . 1.0 . .
N N2 0.30342(19) 0.88332(18) 0.62389(17) 0.0125(8) Uani d . . . 1.0 . .
N N3 0.2880(2) 0.86426(18) 0.56886(18) 0.0162(8) Uani d . . . 1.0 . .
C C1 0.3110(2) 0.9569(2) 0.6997(2) 0.0144(9) Uani d . . . 1.0 . .
C C2 0.2839(2) 0.9318(2) 0.7530(2) 0.0157(9) Uani d . . . 1.0 . .
C C3 0.3029(3) 0.9545(2) 0.8108(2) 0.0188(10) Uani d . . . 1.0 . .
H H3 0.2855 0.9375 0.8474 0.023 Uiso calc U . R 1.0 . .
C C4 0.3471(2) 1.0015(2) 0.8155(2) 0.0202(10) Uani d . . . 1.0 . .
C C5 0.3747(2) 1.0238(2) 0.7618(3) 0.0222(10) Uani d . . . 1.0 . .
H H5 0.4061 1.0544 0.7649 0.027 Uiso calc U . R 1.0 . .
C C6 0.3573(2) 1.0023(2) 0.7037(2) 0.0190(9) Uani d . . . 1.0 . .
C C7 0.2342(2) 0.8828(2) 0.7511(2) 0.0195(9) Uani d . . . 1.0 . .
H H7A 0.2535 0.8417 0.7492 0.029 Uiso calc U . R 1.0 . .
H H7B 0.2081 0.889 0.7145 0.029 Uiso calc U . R 1.0 . .
H H7C 0.2086 0.8857 0.7886 0.029 Uiso calc U . R 1.0 . .
C C8 0.3631(3) 1.0293(3) 0.8779(3) 0.0304(13) Uani d . . . 1.0 . .
H H8A 0.3957 1.0045 0.8976 0.046 Uiso calc U . R 1.0 . .
H H8B 0.3262 1.0294 0.9044 0.046 Uiso calc U . R 1.0 . .
H H8C 0.3778 1.0718 0.8723 0.046 Uiso calc U . R 1.0 . .
C C9 0.3889(4) 1.0272(3) 0.6471(3) 0.0371(16) Uani d . . . 1.0 . .
H H9A 0.3963 0.9934 0.6177 0.056 Uiso calc U . R 1.0 . .
H H9B 0.4286 1.0459 0.6589 0.056 Uiso calc U . R 1.0 . .
H H9C 0.3626 1.0587 0.6276 0.056 Uiso calc U . R 1.0 . .
C C10 0.3077(2) 0.8014(2) 0.5573(2) 0.0143(9) Uani d . . . 1.0 . .
C C11 0.2802(2) 0.7513(2) 0.5875(2) 0.0164(9) Uani d . . . 1.0 . .
C C12 0.2981(3) 0.6916(2) 0.5711(2) 0.0213(10) Uani d . . . 1.0 . .
H H12 0.2792 0.6573 0.5911 0.026 Uiso calc U . R 1.0 . .
C C13 0.3432(3) 0.6809(2) 0.5261(3) 0.0235(11) Uani d . . . 1.0 . .
C C14 0.3717(2) 0.7317(3) 0.4985(3) 0.0229(10) Uani d . . . 1.0 . .
H H14 0.4036 0.7251 0.4689 0.028 Uiso calc U . R 1.0 . .
C C15 0.3546(2) 0.7921(2) 0.5133(2) 0.0169(9) Uani d . . . 1.0 . .
C C16 0.2306(3) 0.7597(2) 0.6356(2) 0.0214(10) Uani d . . . 1.0 . .
H H16A 0.2499 0.7655 0.6763 0.032 Uiso calc U . R 1.0 . .
H H16B 0.204 0.7229 0.6365 0.032 Uiso calc U . R 1.0 . .
H H16C 0.2056 0.7962 0.6253 0.032 Uiso calc U . R 1.0 . .
C C17 0.3588(4) 0.6158(3) 0.5051(4) 0.0375(14) Uani d . . . 1.0 . .
H H17A 0.3465 0.6105 0.4617 0.056 Uiso calc U . R 1.0 . .
H H17B 0.3366 0.5858 0.5309 0.056 Uiso calc U . R 1.0 . .
H H17C 0.4036 0.609 0.5091 0.056 Uiso calc U . R 1.0 . .
C C18 0.3853(3) 0.8457(3) 0.4810(3) 0.0297(12) Uani d . . . 1.0 . .
H H18A 0.3586 0.8604 0.4474 0.044 Uiso calc U . R 1.0 . .
H H18B 0.4251 0.8322 0.4638 0.044 Uiso calc U . R 1.0 . .
H H18C 0.3923 0.8793 0.5106 0.044 Uiso calc U . R 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1A N3 18_556 1.967(4) ?
Cu1A N1 . 1.982(4) ?
Cu1A S1 . 2.176(2) ?
Cu1A S1 18_556 2.537(3) ?
Cu1A Cu1A 19_564 2.775(3) ?
Cu1A Cu1A 18_556 2.775(3) ?
Cu1B N1 . 1.972(4) ?
Cu1B N3 18_556 1.990(4) ?
Cu1B S1 18_556 2.176(2) ?
Cu1B S1 . 2.528(3) ?
Cu1B Cu1B 19_564 2.765(3) ?
Cu1B Cu1B 18_556 2.765(3) ?
S1 Cu1B 19_564 2.176(2) ?
S1 Cu1B 18_556 2.176(2) ?
S1 Cu1A 4_576 2.176(2) ?
S1 Cu1B 4_576 2.528(3) ?
S1 Cu1A 19_564 2.537(3) ?
S1 Cu1A 18_556 2.537(3) ?
N1 N2 . 1.303(6) ?
N1 C1 . 1.434(6) ?
N2 N3 . 1.300(5) ?
N3 C10 . 1.445(5) ?
N3 Cu1A 19_564 1.967(4) ?
N3 Cu1B 19_564 1.990(4) ?
C1 C2 . 1.399(6) ?
C1 C6 . 1.403(7) ?
C2 C3 . 1.401(7) ?
C2 C7 . 1.509(7) ?
C3 C4 . 1.396(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(8) ?
C4 C8 . 1.514(7) ?
C5 C6 . 1.389(7) ?
C5 H5 . 0.95 ?
C6 C9 . 1.499(7) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.394(7) ?
C10 C15 . 1.401(7) ?
C11 C12 . 1.391(7) ?
C11 C16 . 1.502(7) ?
C12 C13 . 1.393(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.392(8) ?
C13 C17 . 1.515(7) ?
C14 C15 . 1.391(7) ?
C14 H14 . 0.95 ?
C15 C18 . 1.506(7) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1A N1 18_556 . 110.53(19) ?
N3 Cu1A S1 18_556 . 143.94(15) ?
N1 Cu1A S1 . . 105.31(13) ?
N3 Cu1A S1 18_556 18_556 94.47(17) ?
N1 Cu1A S1 . 18_556 121.07(19) ?
S1 Cu1A S1 . 18_556 69.69(13) ?
N3 Cu1A Cu1A 18_556 19_564 131.6(3) ?
N1 Cu1A Cu1A . 19_564 77.49(15) ?
S1 Cu1A Cu1A . 19_564 60.21(6) ?
S1 Cu1A Cu1A 18_556 19_564 48.12(8) ?
N3 Cu1A Cu1A 18_556 18_556 84.86(13) ?
N1 Cu1A Cu1A . 18_556 163.10(14) ?
S1 Cu1A Cu1A . 18_556 60.21(6) ?
S1 Cu1A Cu1A 18_556 18_556 48.12(8) ?
Cu1A Cu1A Cu1A 19_564 18_556 87.07(6) ?
N1 Cu1B N3 . 18_556 109.97(19) ?
N1 Cu1B S1 . 18_556 143.86(15) ?
N3 Cu1B S1 18_556 18_556 106.02(14) ?
N1 Cu1B S1 . . 93.79(16) ?
N3 Cu1B S1 18_556 . 120.9(2) ?
S1 Cu1B S1 18_556 . 69.87(13) ?
N1 Cu1B Cu1B . 19_564 84.68(13) ?
N3 Cu1B Cu1B 18_556 19_564 163.58(14) ?
S1 Cu1B Cu1B 18_556 19_564 60.17(6) ?
S1 Cu1B Cu1B . 19_564 48.28(8) ?
N1 Cu1B Cu1B . 18_556 131.2(3) ?
N3 Cu1B Cu1B 18_556 18_556 77.61(15) ?
S1 Cu1B Cu1B 18_556 18_556 60.17(6) ?
S1 Cu1B Cu1B . 18_556 48.28(8) ?
Cu1B Cu1B Cu1B 19_564 18_556 87.18(6) ?
Cu1B S1 Cu1B 19_564 18_556 122.4(2) ?
Cu1A S1 Cu1A . 4_576 122.9(2) ?
Cu1B S1 Cu1B 19_564 4_576 71.55(7) ?
Cu1B S1 Cu1B 18_556 4_576 71.55(7) ?
Cu1B S1 Cu1B 19_564 . 71.55(7) ?
Cu1B S1 Cu1B 18_556 . 71.55(7) ?
Cu1B S1 Cu1B 4_576 . 97.87(16) ?
Cu1A S1 Cu1A . 19_564 71.67(7) ?
Cu1A S1 Cu1A 4_576 19_564 71.67(7) ?
Cu1A S1 Cu1A . 18_556 71.67(7) ?
Cu1A S1 Cu1A 4_576 18_556 71.67(7) ?
Cu1A S1 Cu1A 19_564 18_556 97.77(16) ?
N2 N1 C1 . . 113.1(4) ?
N2 N1 Cu1B . . 123.1(3) ?
C1 N1 Cu1B . . 123.4(3) ?
N2 N1 Cu1A . . 131.2(3) ?
C1 N1 Cu1A . . 113.6(3) ?
N3 N2 N1 . . 117.9(4) ?
N2 N3 C10 . . 112.3(4) ?
N2 N3 Cu1A . 19_564 123.5(3) ?
C10 N3 Cu1A . 19_564 123.9(3) ?
N2 N3 Cu1B . 19_564 130.4(3) ?
C10 N3 Cu1B . 19_564 114.9(3) ?
C2 C1 C6 . . 121.1(4) ?
C2 C1 N1 . . 121.1(4) ?
C6 C1 N1 . . 117.6(4) ?
C1 C2 C3 . . 118.4(4) ?
C1 C2 C7 . . 123.1(4) ?
C3 C2 C7 . . 118.5(4) ?
C4 C3 C2 . . 121.3(4) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.8(4) ?
C5 C4 C8 . . 120.5(5) ?
C3 C4 C8 . . 120.6(5) ?
C6 C5 C4 . . 121.5(5) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C1 . . 118.8(4) ?
C5 C6 C9 . . 119.5(5) ?
C1 C6 C9 . . 121.7(5) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 120.9(4) ?
C11 C10 N3 . . 121.4(4) ?
C15 C10 N3 . . 117.7(4) ?
C12 C11 C10 . . 118.7(4) ?
C12 C11 C16 . . 119.1(4) ?
C10 C11 C16 . . 122.2(4) ?
C11 C12 C13 . . 121.7(5) ?
C11 C12 H12 . . 119.1 ?
C13 C12 H12 . . 119.1 ?
C14 C13 C12 . . 118.4(5) ?
C14 C13 C17 . . 120.2(5) ?
C12 C13 C17 . . 121.3(5) ?
C15 C14 C13 . . 121.4(5) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C10 . . 118.8(4) ?
C14 C15 C18 . . 119.7(5) ?
C10 C15 C18 . . 121.5(5) ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nm16
_database_code_depnum_ccdc_archive 'CCDC 2299541'
loop_
_audit_author_name
_audit_author_address
'Neal Mankad'
;University of Illinois at Chicago
United States of America
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H122 Cu4 K N14 O6 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         1809.32
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.9394(15)
_cell_length_b                   24.210(2)
_cell_length_c                   25.962(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11275.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      34.03
_cell_measurement_temperature    104.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3812

_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      104.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            101384
_diffrn_reflns_av_R_equivalents  0.1898
_diffrn_reflns_av_unetI/netI     0.2516
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_full        34.34
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             23600
_reflns_number_gt                8000
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.3185
_refine_ls_R_factor_gt           0.1440
_refine_ls_wR_factor_gt          0.3536
_refine_ls_wR_factor_ref         0.4348
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         23600
_refine_ls_number_parameters     656
_refine_ls_number_restraints     1292
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.5000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          2.802
_refine_ls_shift/su_mean         0.086
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2311 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.083(11)

# start Validation Reply Form
_vrf_SHFSU01_nm16                
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Convergence was not reached even after hundreds of cycles
or when applying DAMP. Max parameter shifts are H-atom positions of
disordered methyl groups.
;
_vrf_PLAT080_nm16                
;
PROBLEM: Maximum Shift/Error ............................       2.80 Why ? 
RESPONSE: Convergence was not reached even after hundreds of cycles
or when applying DAMP. Max parameter shifts are H-atom positions of
disordered methyl groups.
;
_vrf_PLAT211_nm16                
;
PROBLEM: ADP of Atom C11B      is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: This is the minor component of a disordered atom that was
split over two positions.
;
_vrf_PLAT213_nm16                
;
PROBLEM: Atom N2A             has ADP max/min Ratio .....        6.4 prolat
RESPONSE: This is a disordered N-atom that was split over two positions.
;
_vrf_PLAT410_nm16                
;
PROBLEM: Short Intra H...H Contact  H60B     ..H92B     .       1.64 Ang.  
RESPONSE: The [K(Krypt-222)]+ cation suffers from severe disorder,
causing such contacts despite applying geometric constraints.
;
_vrf_PLAT602_nm16                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: No residual electron density peaks were located in the void
region, so a SWAT correction was applied.
;
_vrf_PLAT974_nm16                
;
PROBLEM: Check Calcd Negative Resid. Density on       Cu1      -2.23 eA-3  
RESPONSE: There is no evidence of twinning, and we are confident in
the assignment of this atom as Cu. Note that this atom resides on a
crystallographic special position.
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.5 0.34012(6) 0.25 0.0581(7) Uani d TU P S 1.0 A .
Cu Cu2 0.40133(6) 0.26131(5) 0.25211(7) 0.0530(6) Uani d U . . 1.0 . .
Cu Cu3 0.5 0.18351(6) 0.25 0.0585(7) Uani d TU P S 1.0 A .
S S1 0.4935(3) 0.26213(18) 0.1995(2) 0.0430(12) Uani d U P . 0.5 A .
N N1 0.4193(5) 0.3839(4) 0.2194(5) 0.059(3) Uani d U . D 1.0 . .
N N2A 0.3498(11) 0.3655(11) 0.2186(10) 0.044(5) Uani d U P D 0.41(2) A 1
N N3A 0.3547(14) 0.3113(9) 0.1956(14) 0.061(5) Uani d U P D 0.41(2) A 1
N N2B 0.3606(12) 0.3646(10) 0.1982(12) 0.090(8) Uani d U P D 0.59(2) A 2
N N3B 0.3333(7) 0.3191(6) 0.2298(7) 0.038(4) Uani d U P D 0.59(2) A 2
N N4A 0.3548(8) 0.2121(5) 0.3098(7) 0.037(4) Uani d U P D 0.58(3) A 3
N N4B 0.3415(10) 0.1961(9) 0.2741(10) 0.046(6) Uani d U P D 0.42(3) A 4
N N5 0.3676(6) 0.1595(4) 0.3110(6) 0.092(5) Uani d U . D 1.0 . .
N N6 0.4259(4) 0.1410(4) 0.2879(4) 0.042(2) Uani d U . . 1.0 . .
C C1 0.4335(6) 0.4402(4) 0.2018(6) 0.062(3) Uani d U . . 1.0 . .
C C2 0.4808(7) 0.4509(5) 0.1605(6) 0.067(3) Uani d U . . 1.0 . .
C C3 0.4943(10) 0.5051(6) 0.1497(7) 0.082(4) Uani d U . . 1.0 . .
H H3 0.527922 0.512519 0.122305 0.098 Uiso calc U . R 1.0 . .
C C4 0.4650(8) 0.5493(5) 0.1739(8) 0.075(4) Uani d U . . 1.0 . .
C C5 0.4160(7) 0.5367(5) 0.2159(6) 0.066(3) Uani d U . . 1.0 . .
H H5 0.3947 0.566014 0.235245 0.079 Uiso calc U . R 1.0 . .
C C6 0.3990(6) 0.4824(5) 0.2288(6) 0.060(3) Uani d U . . 1.0 . .
C C7 0.5115(11) 0.4042(7) 0.1316(8) 0.094(5) Uani d U . . 1.0 . .
H H7A 0.52993 0.417202 0.098186 0.141 Uiso calc U . R 1.0 . .
H H7B 0.472561 0.376477 0.126224 0.141 Uiso calc U . R 1.0 . .
H H7C 0.552733 0.387813 0.151104 0.141 Uiso calc U . R 1.0 . .
C C8 0.4853(13) 0.6078(6) 0.1616(9) 0.106(7) Uani d U . . 1.0 . .
H H8A 0.526949 0.608243 0.137135 0.159 Uiso calc U . R 1.0 . .
H H8B 0.500099 0.626901 0.193285 0.159 Uiso calc U . R 1.0 . .
H H8C 0.442299 0.626624 0.146333 0.159 Uiso calc U . R 1.0 . .
C C9 0.3464(7) 0.4731(7) 0.2767(7) 0.087(5) Uani d U . . 1.0 . .
H H9A 0.354481 0.435933 0.290651 0.131 Uiso calc U . R 1.0 . .
H H9B 0.294256 0.476936 0.266036 0.131 Uiso calc U . R 1.0 . .
H H9C 0.35773 0.500581 0.303317 0.131 Uiso calc U . R 1.0 . .
C C10 0.2567(8) 0.3061(6) 0.2170(7) 0.075(3) Uani d U . . 1.0 . .
C C11A 0.2351(11) 0.2905(11) 0.1701(9) 0.086(6) Uani d U P D 0.663(18) A 1
C C15A 0.2003(8) 0.3260(7) 0.2417(10) 0.066(5) Uani d U P D 0.663(18) A 1
C C17A 0.0341(11) 0.2593(10) 0.1759(12) 0.093(8) Uani d U P D 0.663(18) A 1
H H17A 0.030235 0.250646 0.13909 0.139 Uiso calc U P R 0.663(18) A 1
H H17B 0.003142 0.291639 0.183677 0.139 Uiso calc U P R 0.663(18) A 1
H H17C 0.016773 0.227695 0.196144 0.139 Uiso calc U P R 0.663(18) A 1
C C18A 0.2097(9) 0.3609(7) 0.2895(9) 0.070(6) Uani d U P D 0.663(18) A 1
H H18A 0.249028 0.345164 0.31119 0.105 Uiso calc U P R 0.663(18) A 1
H H18B 0.162731 0.361706 0.308756 0.105 Uiso calc U P R 0.663(18) A 1
H H18C 0.223455 0.398628 0.279539 0.105 Uiso calc U P R 0.663(18) A 1
C C11B 0.2429(13) 0.2662(12) 0.1799(12) 0.058(6) Uani d U P D 0.337(18) A 2
C C15B 0.1969(15) 0.3390(17) 0.217(2) 0.069(8) Uani d U P D 0.337(18) A 2
C C17B 0.115(3) 0.264(4) 0.1296(14) 0.133(18) Uani d U P D 0.337(18) A 2
H H17D 0.064064 0.260511 0.116606 0.2 Uiso calc U P R 0.337(18) A 2
H H17E 0.143544 0.230863 0.120985 0.2 Uiso calc U P R 0.337(18) A 2
H H17F 0.138848 0.296424 0.113806 0.2 Uiso calc U P R 0.337(18) A 2
C C18B 0.114(2) 0.355(3) 0.225(3) 0.133(19) Uani d U P D 0.337(18) A 2
H H18D 0.083436 0.335719 0.199175 0.2 Uiso calc U P R 0.337(18) A 2
H H18E 0.108301 0.394757 0.220938 0.2 Uiso calc U P R 0.337(18) A 2
H H18F 0.098315 0.343715 0.259494 0.2 Uiso calc U P R 0.337(18) A 2
C C12 0.1715(9) 0.2631(9) 0.1562(9) 0.111(6) Uani d U . D 1.0 . .
H H12 0.168238 0.240238 0.126549 0.133 Uiso calc U . R 1.0 A 1
C C13 0.1133(9) 0.2716(9) 0.1891(9) 0.110(6) Uani d U . D 1.0 . .
C C14 0.1258(8) 0.3101(7) 0.2287(7) 0.088(4) Uani d U . D 1.0 . .
H H14 0.084822 0.325555 0.246762 0.106 Uiso calc U . R 1.0 A 1
C C16 0.3071(8) 0.2635(9) 0.1423(8) 0.104(5) Uani d U . D 1.0 . .
H H16A 0.344453 0.292261 0.135923 0.156 Uiso calc U . R 1.0 A 1
H H16B 0.292028 0.246949 0.109427 0.156 Uiso calc U . R 1.0 A 1
H H16C 0.328488 0.234931 0.164558 0.156 Uiso calc U . R 1.0 A 1
C C19 0.2973(8) 0.2335(6) 0.3464(6) 0.072(3) Uani d U . D 1.0 . .
C C20A 0.2310(11) 0.2334(10) 0.3232(9) 0.098(7) Uani d U P D 0.70(2) A 1
C C23A 0.2637(15) 0.2929(14) 0.4168(12) 0.137(9) Uani d U P D 0.70(2) A 1
H H23A 0.27699 0.319422 0.442177 0.164 Uiso calc U P R 0.70(2) A 1
C C25A 0.2039(13) 0.1924(9) 0.2780(12) 0.087(8) Uani d U P D 0.70(2) A 1
H H25D 0.149618 0.188232 0.279558 0.13 Uiso calc U P R 0.70(2) A 1
H H25E 0.227584 0.156256 0.282428 0.13 Uiso calc U P R 0.70(2) A 1
H H25F 0.218042 0.207894 0.244513 0.13 Uiso calc U P R 0.70(2) A 1
C C26A 0.138(4) 0.285(3) 0.456(2) 0.27(3) Uani d U P D 0.70(2) A 1
H H26D 0.109367 0.319621 0.451681 0.408 Uiso calc U P R 0.70(2) A 1
H H26E 0.169227 0.287872 0.486499 0.408 Uiso calc U P R 0.70(2) A 1
H H26F 0.102891 0.254261 0.459736 0.408 Uiso calc U P R 0.70(2) A 1
C C27A 0.3951(13) 0.2743(11) 0.4012(10) 0.098(8) Uani d U P D 0.70(2) A 1
H H27A 0.412822 0.241716 0.419961 0.147 Uiso calc U P R 0.70(2) A 1
H H27B 0.396481 0.306558 0.423983 0.147 Uiso calc U P R 0.70(2) A 1
H H27C 0.427226 0.280874 0.371306 0.147 Uiso calc U P R 0.70(2) A 1
C C20B 0.2244(13) 0.2117(12) 0.3348(14) 0.047(6) Uani d U P D 0.30(2) A 2
C C23B 0.261(2) 0.256(4) 0.4236(18) 0.138(12) Uani d U P D 0.30(2) A 2
H H23B 0.27058 0.240061 0.456328 0.165 Uiso calc U P R 0.30(2) A 2
C C25B 0.200(3) 0.1736(18) 0.2899(12) 0.046(9) Uani d U P D 0.30(2) A 2
H H25A 0.232874 0.179304 0.26034 0.069 Uiso calc U P R 0.30(2) A 2
H H25B 0.148459 0.182432 0.280057 0.069 Uiso calc U P R 0.30(2) A 2
H H25C 0.202629 0.134948 0.300986 0.069 Uiso calc U P R 0.30(2) A 2
C C26B 0.129(6) 0.310(6) 0.436(4) 0.19(3) Uani d U P D 0.30(2) A 2
H H26A 0.111564 0.340782 0.414448 0.282 Uiso calc U P R 0.30(2) A 2
H H26B 0.151744 0.325686 0.467652 0.282 Uiso calc U P R 0.30(2) A 2
H H26C 0.086845 0.286875 0.445769 0.282 Uiso calc U P R 0.30(2) A 2
C C27B 0.341(3) 0.2073(17) 0.406(2) 0.100(12) Uani d U P D 0.30(2) A 2
H H27D 0.383331 0.192774 0.386145 0.15 Uiso calc U P R 0.30(2) A 2
H H27E 0.29936 0.181392 0.404044 0.15 Uiso calc U P R 0.30(2) A 2
H H27F 0.356244 0.211797 0.442134 0.15 Uiso calc U P R 0.30(2) A 2
C C21 0.1683(11) 0.2473(10) 0.3554(9) 0.137(8) Uani d U . D 1.0 . .
H H21 0.118289 0.23961 0.345787 0.165 Uiso calc U . R 1.0 A 1
C C22 0.1884(14) 0.2755(13) 0.4063(10) 0.161(9) Uani d U . D 1.0 . .
C C24 0.3170(10) 0.2648(7) 0.3835(8) 0.096(5) Uani d U . D 1.0 . .
C C28 0.4398(6) 0.0835(4) 0.3002(5) 0.043(2) Uani d U . . 1.0 . .
C C29 0.4004(6) 0.0406(5) 0.2766(5) 0.049(2) Uani d U . . 1.0 . .
C C30 0.4163(8) -0.0135(5) 0.2880(5) 0.060(3) Uani d U . . 1.0 . .
H H30 0.389217 -0.042383 0.27174 0.071 Uiso calc U . R 1.0 . .
C C31 0.4731(8) -0.0262(4) 0.3238(6) 0.062(3) Uani d U . D 1.0 . .
C C32 0.5102(9) 0.0164(5) 0.3474(5) 0.060(3) Uani d U . . 1.0 . .
H H32 0.548473 0.008307 0.37149 0.073 Uiso calc U . R 1.0 . .
C C33 0.4928(7) 0.0708(4) 0.3367(4) 0.050(3) Uani d U . . 1.0 . .
C C34 0.3409(8) 0.0509(7) 0.2391(7) 0.086(5) Uani d U . . 1.0 . .
H H34A 0.362689 0.055506 0.204721 0.129 Uiso calc U . R 1.0 . .
H H34B 0.313924 0.084604 0.24863 0.129 Uiso calc U . R 1.0 . .
H H34C 0.306353 0.019586 0.238815 0.129 Uiso calc U . R 1.0 . .
C C35 0.4988(13) -0.0864(5) 0.3325(7) 0.101(6) Uani d U . D 1.0 . .
H H35A 0.528587 -0.098652 0.302993 0.152 Uiso calc U . R 1.0 . .
H H35B 0.455108 -0.110376 0.336192 0.152 Uiso calc U . R 1.0 . .
H H35C 0.529078 -0.088394 0.363887 0.152 Uiso calc U . R 1.0 . .
C C36 0.5363(9) 0.1188(6) 0.3630(7) 0.082(5) Uani d U . . 1.0 . .
H H36A 0.574512 0.132851 0.339403 0.123 Uiso calc U . R 1.0 . .
H H36B 0.560223 0.105212 0.394521 0.123 Uiso calc U . R 1.0 . .
H H36C 0.501655 0.148691 0.371761 0.123 Uiso calc U . R 1.0 . .
K K1 0.3209(2) 1.0 0.5 0.0773(14) Uani d TU P S 1.0 . .
O O3 0.2748(12) 0.9476(9) 0.4147(6) 0.177(7) Uani d U . D 1.0 . .
C C56 0.2269(18) 0.9748(13) 0.3758(9) 0.220(11) Uani d U . D 1.0 . .
H H56A 0.226795 0.954161 0.34288 0.264 Uiso calc U . R 1.0 . .
H H56B 0.175068 0.978842 0.388291 0.264 Uiso calc U . R 1.0 . .
C C57 0.2643(17) 1.0295(12) 0.3703(8) 0.186(9) Uani d U . D 1.0 . .
H H57A 0.319334 1.026803 0.368822 0.224 Uiso calc U . R 1.0 . .
H H57B 0.245319 1.051281 0.340745 0.224 Uiso calc U . R 1.0 . .
O O4 0.2392(10) 1.0477(10) 0.4156(6) 0.168(6) Uani d U . D 1.0 . .
N N7 0.288(3) 0.8791(13) 0.4927(14) 0.251(11) Uani d U . D 1.0 . .
C C54 0.305(3) 0.8531(16) 0.4426(16) 0.272(14) Uani d U . D 1.0 . .
H H54A 0.291623 0.813677 0.43915 0.326 Uiso calc U . R 1.0 . .
H H54B 0.35504 0.861631 0.428185 0.326 Uiso calc U . R 1.0 . .
C C55 0.243(3) 0.8948(13) 0.4303(16) 0.240(13) Uani d U . D 1.0 . .
H H55A 0.211628 0.880183 0.402237 0.288 Uiso calc U . R 1.0 . .
H H55B 0.211612 0.900168 0.461081 0.288 Uiso calc U . R 1.0 . .
C C60 0.249(3) 1.1036(12) 0.4132(12) 0.249(13) Uani d U . D 1.0 . .
H H60A 0.214227 1.119066 0.387484 0.299 Uiso calc U . R 1.0 . .
H H60B 0.300502 1.111205 0.400934 0.299 Uiso calc U . R 1.0 . .
C C91 0.431(2) 0.8936(18) 0.5080(13) 0.263(14) Uani d U . D 1.0 . .
H H91A 0.465915 0.86656 0.523253 0.316 Uiso calc U . R 1.0 . .
H H91B 0.433988 0.885705 0.470595 0.316 Uiso calc U . R 1.0 . .
C C92 0.358(2) 0.8579(14) 0.5179(16) 0.241(12) Uani d U . D 1.0 . .
H H92A 0.366809 0.819789 0.505496 0.289 Uiso calc U . R 1.0 . .
H H92B 0.349005 0.855823 0.555493 0.289 Uiso calc U . R 1.0 . .
C C93 0.237(3) 1.1337(17) 0.4647(14) 0.276(17) Uani d U . D 1.0 . .
H H93A 0.18593 1.125921 0.47639 0.331 Uiso calc U . R 1.0 . .
H H93B 0.240609 1.173888 0.458062 0.331 Uiso calc U . R 1.0 . .
O O1 0.484(2) 0.9405(13) 0.5073(11) 0.317(15) Uani d U . D 1.0 . .
C C94 0.505(4) 1.0 0.5 0.242(17) Uani d TU P DS 1.0 . .
H H94A 0.539297 0.995781 0.470226 0.29 Uiso calc U P R 0.5 . .
H H94B 0.539305 1.004218 0.52977 0.29 Uiso calc U P R 0.5 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 3_655 1.961(9) ?
Cu1 N1 . 1.961(9) ?
Cu1 S1 3_655 2.301(5) ?
Cu1 S1 . 2.301(5) ?
Cu1 Cu2 3_655 2.6031(16) ?
Cu1 Cu2 . 2.6031(16) ?
Cu2 N3B . 1.945(13) ?
Cu2 N4B . 1.993(19) ?
Cu2 N4A . 2.088(16) ?
Cu2 N3A . 2.08(3) ?
Cu2 S1 . 2.143(5) ?
Cu2 S1 3_655 2.267(6) ?
Cu2 Cu3 . 2.5853(16) ?
Cu3 N6 3_655 1.949(8) ?
Cu3 N6 . 1.949(8) ?
Cu3 S1 . 2.314(5) ?
Cu3 S1 3_655 2.314(5) ?
N1 N2A . 1.32(2) ?
N1 N2B . 1.277(17) ?
N1 C1 . 1.460(15) ?
N2A N3A . 1.44(2) ?
N3A C10 . 1.85(3) ?
N3A C16 . 2.00(3) ?
N2B N3B . 1.46(2) ?
N3B C10 . 1.450(18) ?
N4A N5 . 1.294(14) ?
N4A C19 . 1.49(2) ?
N4B N5 . 1.39(2) ?
N5 N6 . 1.285(13) ?
N6 C28 . 1.448(14) ?
C1 C2 . 1.39(2) ?
C1 C6 . 1.387(18) ?
C2 C3 . 1.364(19) ?
C2 C7 . 1.46(2) ?
C3 C4 . 1.35(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.43(2) ?
C4 C8 . 1.497(18) ?
C5 C6 . 1.390(17) ?
C5 H5 . 0.95 ?
C6 C9 . 1.58(2) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11A . 1.33(3) ?
C10 C15B . 1.34(4) ?
C10 C15A . 1.29(2) ?
C10 C11B . 1.39(4) ?
C11A C12 . 1.369(19) ?
C11A C16 . 1.62(2) ?
C15A C14 . 1.431(17) ?
C15A C18A . 1.51(2) ?
C17A C13 . 1.491(19) ?
C17A H17A . 0.9801 ?
C17A H17B . 0.9801 ?
C17A H17C . 0.9801 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C11B C12 . 1.42(2) ?
C11B C16 . 1.51(3) ?
C15B C14 . 1.49(2) ?
C15B C18B . 1.55(3) ?
C17B C13 . 1.55(3) ?
C17B H17D . 1.0155 ?
C17B H17E . 1.0135 ?
C17B H17F . 1.0122 ?
C18B H18D . 1.0921 ?
C18B H18E . 1.0816 ?
C18B H18F . 1.1016 ?
C12 C13 . 1.36(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.41(3) ?
C14 H14 . 0.95 ?
C16 H16A . 0.9802 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C19 C24 . 1.28(2) ?
C19 C20A . 1.33(2) ?
C19 C20B . 1.44(2) ?
C19 C27B . 1.85(5) ?
C20A C21 . 1.44(2) ?
C20A C25A . 1.61(2) ?
C23A C24 . 1.46(2) ?
C23A C22 . 1.44(2) ?
C23A H23A . 0.95 ?
C25A H25D . 1.0012 ?
C25A H25E . 1.0013 ?
C25A H25F . 1.0016 ?
C26A C22 . 1.59(3) ?
C26A H26D . 0.9846 ?
C26A H26E . 0.9841 ?
C26A H26F . 0.9838 ?
C27A C24 . 1.49(2) ?
C27A H27A . 0.9879 ?
C27A H27B . 0.9876 ?
C27A H27C . 0.9875 ?
C20B C21 . 1.43(2) ?
C20B C25B . 1.55(3) ?
C23B C22 . 1.45(3) ?
C23B C24 . 1.46(3) ?
C23B H23B . 0.95 ?
C25B H25A . 0.9802 ?
C25B H25B . 0.9802 ?
C25B H25C . 0.9802 ?
C26B C22 . 1.57(3) ?
C26B H26A . 1.0222 ?
C26B H26B . 1.0125 ?
C26B H26C . 1.0117 ?
C27B C24 . 1.57(3) ?
C27B H27D . 0.9908 ?
C27B H27E . 0.9918 ?
C27B H27F . 0.9915 ?
C21 C22 . 1.53(3) ?
C21 H21 . 0.95 ?
C28 C29 . 1.398(15) ?
C28 C33 . 1.377(16) ?
C29 C30 . 1.373(17) ?
C29 C34 . 1.467(18) ?
C30 C31 . 1.41(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.371(19) ?
C31 C35 . 1.545(14) ?
C32 C33 . 1.382(16) ?
C32 H32 . 0.95 ?
C33 C36 . 1.560(18) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.9801 ?
C36 H36C . 0.9801 ?
K1 O3 . 2.683(15) ?
K1 O3 4_576 2.683(15) ?
K1 O4 4_576 2.877(15) ?
K1 O4 . 2.877(15) ?
K1 N7 4_576 2.99(3) ?
K1 N7 . 2.99(3) ?
K1 C91 4_576 3.25(5) ?
K1 C55 4_576 3.42(3) ?
O3 C55 . 1.45(2) ?
O3 C56 . 1.48(2) ?
C56 C57 . 1.49(2) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 O4 . 1.34(2) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
O4 C60 . 1.37(2) ?
N7 C54 . 1.48(3) ?
N7 C92 . 1.50(3) ?
N7 C93 4_576 1.46(6) ?
C54 C55 . 1.53(3) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C60 C93 . 1.54(2) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C91 O1 . 1.49(2) ?
C91 C92 . 1.59(3) ?
C91 H91A . 0.99 ?
C91 H91B . 0.99 ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 H93A . 0.99 ?
C93 H93B . 0.99 ?
O1 C94 . 1.50(2) ?
C94 H94A . 0.99 ?
C94 H94B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N1 3_655 . 114.6(5) ?
N1 Cu1 S1 3_655 3_655 100.1(3) ?
N1 Cu1 S1 . 3_655 135.3(3) ?
N1 Cu1 S1 3_655 . 135.3(3) ?
N1 Cu1 S1 . . 100.1(3) ?
S1 Cu1 S1 3_655 . 69.7(3) ?
N1 Cu1 Cu2 3_655 3_655 84.4(2) ?
N1 Cu1 Cu2 . 3_655 152.8(4) ?
S1 Cu1 Cu2 3_655 3_655 51.39(12) ?
S1 Cu1 Cu2 . 3_655 54.65(14) ?
N1 Cu1 Cu2 3_655 . 152.8(4) ?
N1 Cu1 Cu2 . . 84.4(2) ?
S1 Cu1 Cu2 3_655 . 54.65(14) ?
S1 Cu1 Cu2 . . 51.38(12) ?
Cu2 Cu1 Cu2 3_655 . 85.74(7) ?
N3B Cu2 S1 . . 106.7(5) ?
N4B Cu2 S1 . . 127.2(7) ?
N4A Cu2 S1 . . 140.4(4) ?
N3A Cu2 S1 . . 81.7(9) ?
N3A Cu2 S1 . 3_655 136.2(6) ?
S1 Cu2 S1 . 3_655 73.2(2) ?
N3B Cu2 Cu3 . . 161.4(5) ?
N4B Cu2 Cu3 . . 78.3(6) ?
N4A Cu2 Cu3 . . 82.7(3) ?
N3A Cu2 Cu3 . . 133.3(9) ?
S1 Cu2 Cu3 . . 57.68(13) ?
S1 Cu2 Cu3 3_655 . 56.50(12) ?
N3B Cu2 Cu1 . . 83.8(4) ?
N4B Cu2 Cu1 . . 162.4(7) ?
N4A Cu2 Cu1 . . 134.8(4) ?
N3A Cu2 Cu1 . . 80.3(6) ?
S1 Cu2 Cu1 . . 57.01(14) ?
S1 Cu2 Cu1 3_655 . 55.88(12) ?
Cu3 Cu2 Cu1 . . 93.90(4) ?
N6 Cu3 N6 3_655 . 116.2(5) ?
N6 Cu3 S1 3_655 . 100.6(3) ?
N6 Cu3 S1 . . 133.3(3) ?
N6 Cu3 S1 3_655 3_655 133.3(3) ?
N6 Cu3 S1 . 3_655 100.6(3) ?
S1 Cu3 S1 . 3_655 69.3(3) ?
N6 Cu3 Cu2 3_655 . 149.6(3) ?
N6 Cu3 Cu2 . . 84.7(3) ?
S1 Cu3 Cu2 . . 51.53(12) ?
S1 Cu3 Cu2 3_655 . 54.79(14) ?
N6 Cu3 Cu2 3_655 3_655 84.7(3) ?
N6 Cu3 Cu2 . 3_655 149.6(3) ?
S1 Cu3 Cu2 . 3_655 54.79(14) ?
S1 Cu3 Cu2 3_655 3_655 51.53(12) ?
Cu2 Cu3 Cu2 . 3_655 86.47(7) ?
Cu2 S1 Cu2 . 3_655 106.8(2) ?
Cu2 S1 Cu1 . . 71.60(16) ?
Cu2 S1 Cu1 3_655 . 69.47(17) ?
Cu2 S1 Cu3 . . 70.79(15) ?
Cu2 S1 Cu3 3_655 . 68.71(16) ?
Cu1 S1 Cu3 . . 110.5(2) ?
N2A N1 C1 . . 118.1(14) ?
N2B N1 C1 . . 110.4(12) ?
N2A N1 Cu1 . . 121.4(14) ?
N2B N1 Cu1 . . 125.9(12) ?
C1 N1 Cu1 . . 120.2(6) ?
N1 N2A N3A . . 104.7(16) ?
N2A N3A C10 . . 83.1(17) ?
N2A N3A C16 . . 142.(2) ?
C10 N3A C16 . . 76.2(11) ?
N2A N3A Cu2 . . 105.(2) ?
C10 N3A Cu2 . . 97.5(15) ?
C16 N3A Cu2 . . 108.9(12) ?
N1 N2B N3B . . 108.0(16) ?
C10 N3B N2B . . 110.7(13) ?
C10 N3B Cu2 . . 120.4(10) ?
N2B N3B Cu2 . . 120.0(14) ?
N5 N4A C19 . . 116.7(13) ?
N5 N4A Cu2 . . 120.4(12) ?
C19 N4A Cu2 . . 122.3(9) ?
N5 N4B Cu2 . . 121.4(14) ?
N4A N5 N6 . . 118.6(11) ?
N6 N5 N4B . . 100.2(13) ?
N5 N6 C28 . . 111.9(8) ?
N5 N6 Cu3 . . 127.2(7) ?
C28 N6 Cu3 . . 120.1(6) ?
C2 C1 C6 . . 121.6(11) ?
C2 C1 N1 . . 121.5(12) ?
C6 C1 N1 . . 116.9(13) ?
C3 C2 C1 . . 116.5(14) ?
C3 C2 C7 . . 124.8(15) ?
C1 C2 C7 . . 118.7(13) ?
C2 C3 C4 . . 126.9(16) ?
C2 C3 H3 . . 116.6 ?
C4 C3 H3 . . 116.6 ?
C3 C4 C5 . . 115.1(12) ?
C3 C4 C8 . . 123.9(17) ?
C5 C4 C8 . . 120.8(16) ?
C6 C5 C4 . . 121.3(13) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.3 ?
C1 C6 C5 . . 118.5(13) ?
C1 C6 C9 . . 124.1(12) ?
C5 C6 C9 . . 117.2(12) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.4 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.4 ?
C4 C8 H8B . . 109.2 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.8 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.4 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.4 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11A C10 C15A . . 109.4(16) ?
C15B C10 C11B . . 106.(2) ?
C15B C10 N3B . . 129.(2) ?
C11B C10 N3B . . 118.7(17) ?
C11A C10 N3A . . 91.2(16) ?
C15A C10 N3A . . 150.4(15) ?
C10 C11A C12 . . 128.(2) ?
C10 C11A C16 . . 106.9(17) ?
C12 C11A C16 . . 110.6(18) ?
C10 C15A C14 . . 120.9(17) ?
C10 C15A C18A . . 122.0(13) ?
C14 C15A C18A . . 116.7(16) ?
C13 C17A H17A . . 109.2 ?
C13 C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C13 C17A H17C . . 109.7 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C15A C18A H18A . . 109.4 ?
C15A C18A H18B . . 109.4 ?
H18A C18A H18B . . 109.5 ?
C15A C18A H18C . . 109.7 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C10 C11B C12 . . 120.(2) ?
C10 C11B C16 . . 110.1(18) ?
C12 C11B C16 . . 114.(2) ?
C10 C15B C14 . . 114.(3) ?
C10 C15B C18B . . 157.(4) ?
C14 C15B C18B . . 43.(3) ?
C13 C17B H17D . . 113.3 ?
C13 C17B H17E . . 112.7 ?
H17D C17B H17E . . 106.1 ?
C13 C17B H17F . . 112.1 ?
H17D C17B H17F . . 105.9 ?
H17E C17B H17F . . 106.2 ?
C15B C18B H18D . . 120.4 ?
C15B C18B H18E . . 119.0 ?
H18D C18B H18E . . 97.5 ?
C15B C18B H18F . . 121.5 ?
H18D C18B H18F . . 96.5 ?
H18E C18B H18F . . 96.4 ?
C13 C12 C11A . . 113.6(19) ?
C13 C12 C11B . . 114.(2) ?
C13 C12 H12 . . 123.2 ?
C11A C12 H12 . . 123.2 ?
C12 C13 C14 . . 115.8(14) ?
C12 C13 C17A . . 124.(2) ?
C14 C13 C17A . . 116.9(19) ?
C12 C13 C17B . . 49.(2) ?
C14 C13 C17B . . 143.(4) ?
C13 C14 C15A . . 120.1(16) ?
C13 C14 C15B . . 107.(3) ?
C13 C14 H14 . . 120.2 ?
C15A C14 H14 . . 119.7 ?
C11A C16 N3A . . 78.3(13) ?
C11A C16 H16A . . 109.9 ?
N3A C16 H16A . . 54.2 ?
C11A C16 H16B . . 108.8 ?
N3A C16 H16B . . 163.7 ?
H16A C16 H16B . . 109.6 ?
C11A C16 H16C . . 109.8 ?
N3A C16 H16C . . 80.5 ?
H16A C16 H16C . . 109.1 ?
H16B C16 H16C . . 109.6 ?
C24 C19 C20A . . 126.1(16) ?
C24 C19 C20B . . 128.7(18) ?
C24 C19 N4A . . 119.6(14) ?
C24 C19 C27B . . 56.8(17) ?
C20B C19 C27B . . 116.(3) ?
C19 C20A C21 . . 115.7(19) ?
C19 C20A C25A . . 126.8(16) ?
C21 C20A C25A . . 109.(2) ?
C24 C23A C22 . . 111.(2) ?
C24 C23A H23A . . 124.4 ?
C22 C23A H23A . . 124.2 ?
C20A C25A H25D . . 111.3 ?
C20A C25A H25E . . 111.4 ?
H25D C25A H25E . . 107.5 ?
C20A C25A H25F . . 111.6 ?
H25D C25A H25F . . 107.4 ?
H25E C25A H25F . . 107.4 ?
C22 C26A H26D . . 110.9 ?
C22 C26A H26E . . 109.6 ?
H26D C26A H26E . . 109.0 ?
C22 C26A H26F . . 109.1 ?
H26D C26A H26F . . 109.2 ?
H26E C26A H26F . . 109.0 ?
C24 C27A H27A . . 110.6 ?
C24 C27A H27B . . 110.1 ?
H27A C27A H27B . . 108.7 ?
C24 C27A H27C . . 110.0 ?
H27A C27A H27C . . 108.6 ?
H27B C27A H27C . . 108.7 ?
C21 C20B C19 . . 110.(2) ?
C21 C20B C25B . . 116.(3) ?
C19 C20B C25B . . 129.(3) ?
C22 C23B C24 . . 110.(3) ?
C22 C23B H23B . . 124.7 ?
C24 C23B H23B . . 124.9 ?
C20B C25B H25A . . 109.3 ?
C20B C25B H25B . . 109.6 ?
H25A C25B H25B . . 109.4 ?
C20B C25B H25C . . 109.6 ?
H25A C25B H25C . . 109.5 ?
H25B C25B H25C . . 109.4 ?
C22 C26B H26A . . 114.8 ?
C22 C26B H26B . . 111.8 ?
H26A C26B H26B . . 105.2 ?
C22 C26B H26C . . 111.8 ?
H26A C26B H26C . . 106.3 ?
H26B C26B H26C . . 106.2 ?
C24 C27B C19 . . 42.8(13) ?
C24 C27B H27D . . 110.1 ?
C19 C27B H27D . . 91.0 ?
C24 C27B H27E . . 110.9 ?
C19 C27B H27E . . 82.3 ?
H27D C27B H27E . . 108.3 ?
C24 C27B H27F . . 110.7 ?
C19 C27B H27F . . 152.6 ?
H27D C27B H27F . . 108.5 ?
H27E C27B H27F . . 108.4 ?
C20B C21 C22 . . 115.(2) ?
C20A C21 C22 . . 114.9(19) ?
C20A C21 H21 . . 122.6 ?
C22 C21 H21 . . 122.5 ?
C23B C22 C21 . . 110.(4) ?
C23A C22 C21 . . 121.(2) ?
C23B C22 C26B . . 129.(6) ?
C21 C22 C26B . . 121.(5) ?
C23A C22 C26A . . 110.(4) ?
C21 C22 C26A . . 129.(4) ?
C19 C24 C23A . . 122.9(19) ?
C19 C24 C23B . . 105.(4) ?
C19 C24 C27A . . 125.8(16) ?
C23A C24 C27A . . 111.1(19) ?
C19 C24 C27B . . 80.(3) ?
C23B C24 C27B . . 78.(4) ?
C29 C28 C33 . . 118.9(10) ?
C29 C28 N6 . . 122.1(10) ?
C33 C28 N6 . . 119.0(10) ?
C30 C29 C28 . . 120.7(11) ?
C30 C29 C34 . . 117.2(12) ?
C28 C29 C34 . . 122.2(11) ?
C29 C30 C31 . . 119.9(12) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.0 ?
C32 C31 C30 . . 118.7(10) ?
C32 C31 C35 . . 119.9(15) ?
C30 C31 C35 . . 121.1(15) ?
C31 C32 C33 . . 121.2(13) ?
C31 C32 H32 . . 119.3 ?
C33 C32 H32 . . 119.5 ?
C32 C33 C28 . . 120.5(11) ?
C32 C33 C36 . . 120.7(12) ?
C28 C33 C36 . . 118.7(10) ?
C29 C34 H34A . . 109.5 ?
C29 C34 H34B . . 109.6 ?
H34A C34 H34B . . 109.5 ?
C29 C34 H34C . . 109.4 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C31 C35 H35A . . 109.6 ?
C31 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C31 C35 H35C . . 109.4 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.3 ?
C33 C36 H36B . . 109.6 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.6 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O3 K1 O3 . 4_576 144.1(11) ?
O3 K1 O4 . 4_576 106.4(6) ?
O3 K1 O4 4_576 4_576 53.4(7) ?
O3 K1 O4 . . 53.4(7) ?
O3 K1 O4 4_576 . 106.4(6) ?
O4 K1 O4 4_576 . 118.7(7) ?
O3 K1 N7 . 4_576 117.0(9) ?
O3 K1 N7 4_576 4_576 54.8(8) ?
O4 K1 N7 4_576 4_576 104.0(9) ?
O4 K1 N7 . 4_576 63.6(9) ?
O3 K1 N7 . . 54.8(8) ?
O3 K1 N7 4_576 . 117.0(9) ?
O4 K1 N7 4_576 . 63.6(9) ?
O4 K1 N7 . . 104.0(9) ?
N7 K1 N7 4_576 . 157.0(19) ?
O3 K1 C91 . 4_576 120.6(7) ?
O3 K1 C91 4_576 4_576 82.2(8) ?
O4 K1 C91 4_576 4_576 132.5(7) ?
O4 K1 C91 . 4_576 86.7(7) ?
N7 K1 C91 4_576 4_576 49.5(10) ?
N7 K1 C91 . 4_576 153.1(12) ?
O3 K1 C55 . 4_576 131.6(9) ?
O3 K1 C55 4_576 4_576 23.9(6) ?
O4 K1 C55 4_576 4_576 71.8(8) ?
O4 K1 C55 . 4_576 84.1(8) ?
N7 K1 C55 4_576 4_576 32.6(9) ?
N7 K1 C55 . 4_576 132.9(12) ?
C91 K1 C55 4_576 4_576 72.0(10) ?
C55 O3 C56 . . 111.(2) ?
C55 O3 K1 . . 107.8(18) ?
C56 O3 K1 . . 122.1(17) ?
C57 C56 O3 . . 102.(2) ?
C57 C56 H56A . . 111.6 ?
O3 C56 H56A . . 111.6 ?
C57 C56 H56B . . 111.4 ?
O3 C56 H56B . . 111.3 ?
H56A C56 H56B . . 109.3 ?
O4 C57 C56 . . 93.(2) ?
O4 C57 H57A . . 113.2 ?
C56 C57 H57A . . 113.0 ?
O4 C57 H57B . . 113.0 ?
C56 C57 H57B . . 113.1 ?
H57A C57 H57B . . 110.5 ?
C60 O4 C57 . . 104.(2) ?
C60 O4 K1 . . 111.4(19) ?
C57 O4 K1 . . 111.6(15) ?
C54 N7 C92 . . 93.(4) ?
C54 N7 C93 . 4_576 135.(4) ?
C92 N7 C93 . 4_576 97.(3) ?
C54 N7 K1 . . 115.(2) ?
C92 N7 K1 . . 98.(2) ?
C93 N7 K1 4_576 . 106.(2) ?
N7 C54 C55 . . 75.(3) ?
N7 C54 H54A . . 115.7 ?
C55 C54 H54A . . 115.7 ?
N7 C54 H54B . . 115.9 ?
C55 C54 H54B . . 116.3 ?
H54A C54 H54B . . 112.9 ?
O3 C55 C54 . . 111.(3) ?
O3 C55 H55A . . 109.7 ?
C54 C55 H55A . . 109.2 ?
O3 C55 H55B . . 109.4 ?
C54 C55 H55B . . 109.7 ?
H55A C55 H55B . . 108.0 ?
O4 C60 C93 . . 114.(3) ?
O4 C60 H60A . . 108.7 ?
C93 C60 H60A . . 109.3 ?
O4 C60 H60B . . 108.5 ?
C93 C60 H60B . . 108.2 ?
H60A C60 H60B . . 107.6 ?
O1 C91 C92 . . 161.(4) ?
O1 C91 H91A . . 95.4 ?
C92 C91 H91A . . 95.7 ?
O1 C91 H91B . . 96.0 ?
C92 C91 H91B . . 95.8 ?
H91A C91 H91B . . 103.3 ?
N7 C92 C91 . . 116.(4) ?
N7 C92 H92A . . 108.4 ?
C91 C92 H92A . . 108.4 ?
N7 C92 H92B . . 108.4 ?
C91 C92 H92B . . 108.4 ?
H92A C92 H92B . . 107.4 ?
C60 C93 N7 . 4_576 118.(4) ?
C60 C93 H93A . . 107.4 ?
N7 C93 H93A 4_576 . 107.5 ?
C60 C93 H93B . . 107.8 ?
N7 C93 H93B 4_576 . 108.2 ?
H93A C93 H93B . . 107.2 ?
C91 O1 C94 . . 154.(5) ?
O1 C94 O1 . 4_576 151.(7) ?
O1 C94 H94A . . 98.9 ?
O1 C94 H94A 4_576 . 98.9 ?
O1 C94 H94B . . 98.9 ?
O1 C94 H94B 4_576 . 98.9 ?
H94A C94 H94B . . 103.9 ?

